Wall clock time and date at job start Wed Jan 15 2020 13:28:52 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 N 1.46497 * 1 3 3 C 1.46501 * 120.00021 * 2 1 4 4 C 1.53001 * 109.47051 * 90.00064 * 3 2 1 5 5 N 1.46493 * 109.47137 * 180.02562 * 4 3 2 6 6 C 1.34781 * 120.00117 * 179.97438 * 5 4 3 7 7 O 1.21281 * 119.99762 * 0.02562 * 6 5 4 8 8 C 1.50701 * 120.00000 * 179.97438 * 6 5 4 9 9 C 1.52996 * 109.46857 * 180.02562 * 8 6 5 10 10 O 1.42664 * 109.50306 * 294.89333 * 9 8 6 11 Xx 1.42109 * 108.78398 * 240.01907 * 10 9 8 12 11 O 1.42000 * 126.47501 * 180.02562 * 11 10 9 13 12 C 1.57029 * 107.04387 * 359.97438 * 11 10 9 14 13 C 1.39085 * 132.97192 * 179.97438 * 13 11 10 15 14 C 1.38071 * 119.70869 * 180.25523 * 14 13 11 16 15 C 1.38392 * 120.05635 * 359.53620 * 15 14 13 17 16 C 1.38366 * 120.37964 * 0.44911 * 16 15 14 18 17 C 1.37971 * 120.07686 * 359.78520 * 17 16 15 19 18 C 1.34773 * 120.00337 * 180.02562 * 2 1 3 20 19 O 1.21590 * 120.00387 * 185.41339 * 19 2 1 21 20 C 1.47515 * 119.99814 * 5.40817 * 19 2 1 22 21 N 1.31174 * 122.58051 * 5.63899 * 21 19 2 23 22 S 1.56194 * 108.93561 * 179.89110 * 22 21 19 24 23 N 1.69344 * 97.40081 * 0.32973 * 23 22 21 25 24 C 1.30924 * 106.29590 * 359.80727 * 24 23 22 26 25 O 1.35794 * 123.73649 * 179.97438 * 25 24 23 27 26 H 1.08999 * 109.47390 * 95.31766 * 1 2 3 28 27 H 1.09005 * 109.47125 * 215.31305 * 1 2 3 29 28 H 1.09002 * 109.47229 * 335.30998 * 1 2 3 30 29 H 1.09005 * 109.46808 * 330.00740 * 3 2 1 31 30 H 1.08996 * 109.47501 * 210.00757 * 3 2 1 32 31 H 1.09004 * 109.46733 * 60.00092 * 4 3 2 33 32 H 1.08995 * 109.47068 * 300.00427 * 4 3 2 34 33 H 0.97004 * 120.00249 * 0.02562 * 5 4 3 35 34 H 1.08998 * 109.47258 * 60.00046 * 8 6 5 36 35 H 1.09000 * 109.46971 * 300.00029 * 8 6 5 37 36 H 1.09001 * 109.50489 * 54.92418 * 9 8 6 38 37 H 0.96699 * 114.00219 * 359.97122 * 12 11 10 39 38 H 1.07999 * 120.14604 * 359.97438 * 14 13 11 40 39 H 1.08003 * 119.97120 * 179.72596 * 15 14 13 41 40 H 1.08001 * 119.80756 * 180.21221 * 16 15 14 42 41 H 1.08004 * 119.96058 * 179.76216 * 17 16 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7104 1.4425 5 7 3.1844 2.9794 1.4425 6 6 3.5208 3.5633 2.6098 7 8 3.2180 3.0379 3.6601 8 6 4.2743 4.8684 2.6098 9 6 4.5292 5.3101 4.0522 10 8 3.2852 5.5953 4.6899 11 8 2.2351 7.6300 5.7817 12 6 4.6698 7.5641 4.6856 13 6 5.2308 8.8289 4.8273 14 6 6.4982 9.0741 4.3375 15 6 7.2094 8.0619 3.7172 16 6 6.6544 6.8024 3.5750 17 6 5.3868 6.5470 4.0562 18 6 2.1389 -1.1671 -0.0005 19 8 3.3507 -1.1695 0.0988 20 6 1.4063 -2.4418 -0.1215 21 7 0.1139 -2.4957 -0.3391 22 16 -0.3256 -3.9928 -0.4131 23 7 1.1986 -4.6810 -0.1467 24 6 2.0334 -3.6821 -0.0073 25 8 3.3626 -3.8367 0.2234 26 1 -0.3634 -0.0952 -1.0232 27 1 -0.3634 -0.8386 0.5941 28 1 -0.3634 0.9337 0.4293 29 1 1.6083 2.0284 -0.5137 30 1 3.1498 1.1385 -0.5139 31 1 3.0416 0.9507 1.9563 32 1 1.5001 1.8406 1.9563 33 1 3.4263 3.3998 0.6025 34 1 3.6855 5.6279 2.0955 35 1 5.2269 4.7380 2.0964 36 1 5.0397 4.5126 4.5922 37 1 1.4596 7.0788 5.9545 38 1 4.6756 9.6170 5.3142 39 1 6.9362 10.0559 4.4413 40 1 8.2019 8.2572 3.3387 41 1 7.2140 6.0184 3.0864 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032131296.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:28:52 Heat of formation + Delta-G solvation = 82.596774 kcal Electronic energy + Delta-G solvation = -30805.845750 eV Core-core repulsion = 26050.289843 eV Total energy + Delta-G solvation = -4755.555906 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 8.02 seconds Orbital eigenvalues (eV) -40.36744 -39.90615 -39.41833 -37.78058 -36.05673 -35.49701 -34.36012 -32.69609 -31.99285 -31.83117 -30.97230 -30.77723 -30.14968 -28.86257 -26.51900 -25.47239 -24.50548 -23.05334 -22.65195 -21.33582 -20.48224 -19.82018 -18.54829 -17.90523 -17.59807 -16.84189 -16.42857 -16.30262 -16.24477 -15.61640 -15.44454 -15.24053 -15.06493 -14.69090 -14.44865 -14.34168 -13.93886 -13.74061 -13.64932 -13.43846 -13.22328 -13.18068 -12.93473 -12.82078 -12.42642 -12.32988 -12.05367 -11.95084 -11.70430 -11.39137 -11.23123 -10.54316 -10.34594 -10.32489 -10.14654 -9.96298 -9.85913 -9.41673 -9.31910 -9.14815 -9.02679 -8.80379 -8.61762 -8.36692 -7.71753 -6.35358 -5.77203 -2.03227 0.22684 0.27745 1.39067 2.50745 2.66505 2.72972 2.93821 3.18301 3.41632 3.57611 3.72998 3.84969 4.07564 4.25966 4.28280 4.42887 4.59116 4.69681 4.87268 4.90827 4.95402 4.98176 5.06068 5.21699 5.27869 5.41926 5.42551 5.47779 5.48890 5.53044 5.69285 5.71653 5.83636 5.92838 5.99119 6.10271 6.26866 6.37867 6.40309 6.50985 6.90289 7.45174 7.48494 7.66372 8.26911 8.29336 8.76879 9.15123 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.021924 B = 0.001685 C = 0.001624 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1276.805966 B =16613.119550 C =17233.913570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.093 3.907 2 N -0.613 5.613 3 C 0.113 3.887 4 C 0.103 3.897 5 N -0.730 5.730 6 C 0.516 3.484 7 O -0.524 6.524 8 C -0.156 4.156 9 C 0.132 3.868 10 O -0.394 6.394 11 O -0.619 6.619 12 C 0.239 3.761 13 C -0.125 4.125 14 C -0.085 4.085 15 C -0.108 4.108 16 C -0.096 4.096 17 C -0.078 4.078 18 C 0.601 3.399 19 O -0.498 6.498 20 C -0.039 4.039 21 N -0.492 5.492 22 S 0.417 5.583 23 N -0.587 5.587 24 C 0.380 3.620 25 O -0.626 6.626 26 H 0.056 0.944 27 H 0.089 0.911 28 H 0.058 0.942 29 H 0.080 0.920 30 H 0.088 0.912 31 H 0.076 0.924 32 H 0.068 0.932 33 H 0.398 0.602 34 H 0.099 0.901 35 H 0.097 0.903 36 H 0.096 0.904 37 H 0.344 0.656 38 H 0.161 0.839 39 H 0.157 0.843 40 H 0.149 0.851 41 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.339 26.863 0.046 27.388 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.050 4.050 2 N -0.349 5.349 3 C -0.011 4.011 4 C -0.022 4.022 5 N -0.383 5.383 6 C 0.301 3.699 7 O -0.399 6.399 8 C -0.197 4.197 9 C 0.068 3.932 10 O -0.332 6.332 11 O -0.448 6.448 12 C 0.222 3.778 13 C -0.143 4.143 14 C -0.103 4.103 15 C -0.126 4.126 16 C -0.114 4.114 17 C -0.079 4.079 18 C 0.385 3.615 19 O -0.369 6.369 20 C -0.228 4.228 21 N -0.338 5.338 22 S 0.455 5.545 23 N -0.464 5.464 24 C 0.163 3.837 25 O -0.534 6.534 26 H 0.074 0.926 27 H 0.108 0.892 28 H 0.076 0.924 29 H 0.098 0.902 30 H 0.106 0.894 31 H 0.094 0.906 32 H 0.086 0.914 33 H 0.232 0.768 34 H 0.117 0.883 35 H 0.116 0.884 36 H 0.113 0.887 37 H 0.179 0.821 38 H 0.179 0.821 39 H 0.175 0.825 40 H 0.167 0.833 41 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges 4.977 25.978 0.704 26.460 hybrid contribution 0.291 0.659 0.035 0.721 sum 5.268 26.637 0.739 27.163 Atomic orbital electron populations 1.21957 0.78406 1.02171 1.02504 1.47571 1.07500 1.04601 1.75253 1.21434 0.98537 0.85595 0.95514 1.21768 0.97100 0.85292 0.98057 1.45839 1.59443 1.24474 1.08583 1.20390 0.79699 0.86132 0.83658 1.90763 1.53445 1.64535 1.31109 1.22278 1.01710 0.96159 0.99538 1.19991 0.89391 0.91173 0.92681 1.95040 1.29145 1.29866 1.79122 1.93483 1.35625 1.32648 1.83094 1.31073 0.60278 0.92239 0.94197 1.21641 0.94693 0.96056 1.01894 1.21204 0.90285 1.00932 0.97838 1.21464 1.01108 0.92058 0.97964 1.21149 0.92423 0.98555 0.99227 1.23131 0.94242 0.93120 0.97447 1.17136 0.86284 0.81483 0.76567 1.90820 1.12885 1.85816 1.47409 1.22936 0.88783 0.98320 1.12805 1.72660 1.16932 1.26427 1.17780 1.81619 1.21979 0.90879 1.60024 1.77536 0.99661 1.26189 1.42991 1.20856 0.93180 0.84507 0.85204 1.93953 1.04599 1.91007 1.63869 0.92559 0.89234 0.92363 0.90159 0.89390 0.90603 0.91404 0.76817 0.88285 0.88443 0.88698 0.82082 0.82120 0.82507 0.83340 0.82413 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 78. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C 0.09 1.40 9.19 59.85 0.55 1.95 16 2 N -0.61 -10.95 2.87 -182.82 -0.53 -11.48 16 3 C 0.11 1.59 5.46 -4.04 -0.02 1.57 16 4 C 0.10 1.55 6.00 -4.05 -0.02 1.53 16 5 N -0.73 -8.98 5.56 -60.30 -0.33 -9.31 16 6 C 0.52 7.49 7.71 -10.98 -0.08 7.40 16 7 O -0.52 -10.36 15.42 -8.76 -0.14 -10.50 16 8 C -0.16 -1.60 5.40 -27.88 -0.15 -1.75 16 9 C 0.13 1.64 3.12 -27.97 -0.09 1.55 16 10 O -0.39 -7.00 13.93 -63.49 -0.88 -7.89 16 11 O -0.62 -10.99 18.54 -56.57 -1.05 -12.04 16 12 C 0.24 2.42 10.28 -38.81 -0.40 2.02 16 13 C -0.13 -0.75 10.09 -39.33 -0.40 -1.15 16 14 C -0.08 -0.24 10.04 -39.59 -0.40 -0.64 16 15 C -0.11 -0.28 10.04 -39.48 -0.40 -0.67 16 16 C -0.10 -0.42 10.04 -39.63 -0.40 -0.82 16 17 C -0.08 -0.67 5.57 -104.35 -0.58 -1.25 16 18 C 0.60 14.27 7.64 -12.48 -0.10 14.18 16 19 O -0.50 -13.53 15.38 -12.84 -0.20 -13.73 16 20 C -0.04 -0.98 6.45 -83.92 -0.54 -1.52 16 21 N -0.49 -10.53 7.63 24.03 0.18 -10.34 16 22 S 0.42 8.65 24.20 -107.50 -2.60 6.05 16 23 N -0.59 -16.06 12.18 28.50 0.35 -15.71 16 24 C 0.38 11.38 8.18 -17.49 -0.14 11.24 16 25 O -0.63 -21.96 17.66 -37.22 -0.66 -22.62 16 26 H 0.06 0.80 8.08 -51.93 -0.42 0.38 16 27 H 0.09 1.51 5.83 -51.93 -0.30 1.21 16 28 H 0.06 0.70 8.03 -51.93 -0.42 0.28 16 29 H 0.08 0.84 8.07 -51.93 -0.42 0.42 16 30 H 0.09 1.29 7.50 -51.93 -0.39 0.90 16 31 H 0.08 1.44 8.14 -51.93 -0.42 1.01 16 32 H 0.07 1.07 8.14 -51.93 -0.42 0.64 16 33 H 0.40 3.33 8.47 -40.82 -0.35 2.99 16 34 H 0.10 0.90 8.14 -51.93 -0.42 0.48 16 35 H 0.10 0.62 8.14 -51.93 -0.42 0.20 16 36 H 0.10 1.26 7.95 -51.93 -0.41 0.85 16 37 H 0.34 5.40 9.30 45.56 0.42 5.82 16 38 H 0.16 0.80 8.06 -52.49 -0.42 0.38 16 39 H 0.16 -0.04 8.06 -52.48 -0.42 -0.46 16 40 H 0.15 -0.04 8.06 -52.49 -0.42 -0.46 16 41 H 0.16 0.34 8.06 -52.48 -0.42 -0.09 16 LS Contribution 376.61 15.07 5.68 5.68 Total: -1.00 -44.70 376.61 -9.01 -53.71 By element: Atomic # 1 Polarization: 20.21 SS G_CDS: -5.67 Total: 14.55 kcal Atomic # 6 Polarization: 36.81 SS G_CDS: -3.17 Total: 33.64 kcal Atomic # 7 Polarization: -46.51 SS G_CDS: -0.33 Total: -46.84 kcal Atomic # 8 Polarization: -63.86 SS G_CDS: -2.92 Total: -66.78 kcal Atomic # 16 Polarization: 8.65 SS G_CDS: -2.60 Total: 6.05 kcal Total LS contribution 5.68 Total: 5.68 kcal Total: -44.70 -9.01 -53.71 kcal The number of atoms in the molecule is 41 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300032131296.mol2 42 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 136.305 kcal (2) G-P(sol) polarization free energy of solvation -44.696 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 91.609 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.012 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.708 kcal (6) G-S(sol) free energy of system = (1) + (5) 82.597 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.02 seconds